ACCESSION: MSBNK-MSSJ-MSJ00073
RECORD_TITLE: L-gamma-Glutamyl-S-3-(1-hydroxybutyl)-L-cysteinyl-glycine; ESI-QQ; MS2; CE 10 eV; [M+H]+
DATE: 2018.12.26
AUTHORS: Horiyama S., Hatai M., Takahashi Y., Date S., Masujima T., Honda C., Ichikawa A., Yoshikawa N., Nakamura K., Kunitomo M., Takayama M., Mukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University.
LICENSE: CC BY
COPYRIGHT: Horiyama S., Hatai M., Takahashi Y., Date S., Masujima T., Honda C., Ichikawa A., Yoshikawa N., Nakamura K., Kunitomo M., Takayama M., Mukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University.
PUBLICATION: Chem. Pharm. Bull, 2016, 64 (6), pp 585-593. DOI: 10.1248/cpb.c15-00986p
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: L-gamma-Glutamyl-S-3-(1-hydroxybutyl)-L-cysteinyl-glycine
CH$COMPOUND_CLASS: Synthetic compound; Peptide
CH$FORMULA: C₁₄H₂₅N₃O₇S
CH$EXACT_MASS: 379.1413
CH$SMILES: O=C(N[C@@H](CSC(C)CCO)C(=O)NCC(=O)O)CC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C14H25N3O7S/c1-8(4-5-18)25-7-10(13(22)16-6-12(20)21)17-11(19)3-2-9(15)14(23)24/h8-10,18H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8?,9-,10-/m0/s1
CH$LINK: INCHIKEY SLDQURKLQRTWJV-AGROOBSYSA-N
CH$LINK: PUBCHEM CID:139292069

AC$INSTRUMENT: Quattro Premier, Micromass (USA) coupled to Alliance HT 2795, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$CHROMATOGRAPHY: COLUMN_NAME C18(ODS), Cosmosil 5C18-AR-II, 4.6 x 150 mm, 4.4 micrometer
AC$CHROMATOGRAPHY: FLOW_GRADIENT A 0.05%HCOOH, B CH3OH, linear gradient 5% B-40% B-95% B-5% B

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 380.1486

PK$SPLASH: splash10-004i-0159000000-c5fbcf07e5fb791e3bd0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  130.7 112400 21
  147.7 311000 58
  161.7 346600 64
  234.0 980200 181
  251.0 2644000 489
  305.0 251900 47
  361.9 31610 6
  379.9 5403000 999
//